Search results for: computational geometry

Authors: Hassiba Bougueria, Nesrine Benarous, Souheyla Chetioui

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Azo dyes are one of the most widely used compounds in organic chemistry, primarily due to their relatively simple preparation methods. They have therefore been widely used, in particular as colorants for textiles, printing inks, cosmetics, and food additives. In addition to their use as dyes, azo compounds have attracted much attention from chemists as their potential applications are important in coordination chemistry, metal-organic frameworks (MOF) structures, COF (covalent-organic frameworks), and catalysis. Moreover, they have found many applications in different fields, such as nonlinear optics, optical storage, photoluminescence, and magnetism. The compound bis{(E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II) dimethyl sulfoxide monosolvate, the CuII atom is tetracoordinate with a square-planar geometry, surrounded by two bidentate (E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalene-2-olate ligands via two N atoms and two O atoms. The O-Cu-O angles and N-Cu-N are of the order of 177.90(16)° and 177.8(2)°, respectively. The distances Cu-O and Cu- N are 1.892(4) Å and 1.976(4) Å, respectively. The cohesion of the crystal is ensured by hydrogen bonds of the C—H…O type and by π=π staking interactions [centroid–centroid distance = 3.679(4)Å]. The DMSO solvent molecule is disordered at two positions with occupancy rates of 0.70 and 0.30.

Keywords: azo dyes, DRX, structural characterization, biological activity

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Authors: Himanshu Shekhar Maharana, S. K .Dash

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Economic Load Dispatch (ELD) proves to be a vital optimization process in electric power system for allocating generation amongst various units to compute the cost of generation, the cost of emission involving global warming gases like sulphur dioxide, nitrous oxide and carbon monoxide etc. In this dissertation, we emphasize ramp rate constriction factor based particle swarm optimization (RRCPSO) for analyzing various performance objectives, namely cost of generation, cost of emission, and a dual objective function involving both these objectives through the experimental simulated results. A 6-unit 30 bus IEEE test case system has been utilized for simulating the results involving improved weight factor advanced ramp rate limit constraints for optimizing total cost of generation and emission. This method increases the tendency of particles to venture into the solution space to ameliorate their convergence rates. Earlier works through dispersed PSO (DPSO) and constriction factor based PSO (CPSO) give rise to comparatively higher computational time and less good optimal solution at par with current dissertation. This paper deals with ramp rate and constriction factor based well defined ramp rate PSO to compute various objectives namely cost, emission and total objective etc. and compares the result with DPSO and weight improved PSO (WIPSO) techniques illustrating lesser computational time and better optimal solution. 

Keywords: economic load dispatch (ELD), constriction factor based particle swarm optimization (CPSO), dispersed particle swarm optimization (DPSO), weight improved particle swarm optimization (WIPSO), ramp rate and constriction factor based particle swarm optimization (RRCPSO)

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Authors: Bangun F., Crevits B., Bellet T., Banet A., Boy G. A., Katili I.

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This paper seeks the incoherencies in cognitive process during an accident of Powered Two Wheelers (PTW) by understanding the factual sequences of events and causal relations for each case of accident. The principle of this approach is undertaking in-depth investigations on case per case of PTW accidents based on elaborate data acquisitions on accident sites that officially stamped in Police Crash Report (PCRs) 2012 of Medan with criteria, involved at least one PTW and resulted in serious injury and fatalities. The analysis takes into account four modules: accident chronologies, perpetrator, and victims, injury surveillance, vehicles and road infrastructures, comprising of traffic facilities, road geometry, road alignments and weather. The proposal for improvement could have provided a favorable influence on the chain of functional processes and events leading to collision. Decision Aiding Processes (DAP) assists in structuring different entities at different decisional levels, as each of these entities has its own objectives and constraints. The entities (A) are classified into 6 groups of accidents: solo PTW accidents; PTW vs. PTW; PTW vs. pedestrian; PTW vs. motor-trishaw; and PTW vs. other vehicles and consecutive crashes. The entities are also distinguished into 4 decisional levels: level of road users and street systems; operational level (crash-attended police officers or CAPO and road engineers), tactical level (Regional Traffic Police, Department of Transportation, and Department of Public Work), and strategic level (Traffic Police Headquarters (TCPHI)), parliament, Ministry of Transportation and Ministry of Public Work). These classifications will lead to conceptualization of Problem Situations (P) and Problem Formulations (I) in DAP context. The DAP concerns the sequences process of the incidents until the time the accident occurs, which can be modelled in terms of five activities of procedural rationality: identification on initial human features (IHF), investigation on proponents attributes (PrAT), on Injury Surveillance (IS), on the interaction between IHF and PrAt and IS (intercorrelation), then unravel the sequences of incidents; filtering and disclosure, which include: what needs to activate, modify or change or remove, what is new and what is priority. These can relate to the activation or modification or new establishment of law. The PrAt encompasses the problems of environmental, road infrastructure, road and traffic facilities, and road geometry. The evaluation model (MP) is generated to bridge P and I since MP is produced by the intercorrelations among IHF, PrAT and IS extracted from the PCRs 2012 of Medan. There are 7 findings of incoherences: lack of knowledge and awareness on the traffic regulations and the risks of accidents, especially when riding between 0 < x < 10 km from house, riding between 22 p.m.–05.30 a.m.; lack of engagements on procurement of IHF Data by CAPO; lack of competency of CAPO on data procurement in accident-sites; no intercorrelation among IHF and PrAt and IS in the database systems of PCRs; lack of maintenance and supervision on the availabilities and the capacities of traffic facilities and road infrastructure; instrumental bias with wash-back impacts towards the TCPHI; technical robustness with wash-back impacts towards the CAPO and TCPHI.

Keywords: decision aiding processes, evaluation model, PTW accidents, police crash reports

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Authors: Martin Alexander Eder, Sergei Semenov

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Many glass-epoxy composite structures, such as large utility wind turbine rotor blades (WTBs), comprise of adhesive joints with typically thick bond lines used to connect the different components during assembly. Performance optimization of rotor blades to increase power output by simultaneously maintaining high stiffness-to-low-mass ratios entails intricate geometries in conjunction with complex anisotropic material behavior. Consequently, adhesive joints in WTBs are subject to multiaxial stress states with significant stress gradients depending on the local joint geometry. Moreover, the dynamic aero-elastic interaction of the WTB with the airflow generates non-proportional, variable amplitude stress histories in the material. Empiricism shows that a prominent failure type in WTBs is high cycle fatigue failure of adhesive bond line interfaces, which in fact over time developed into a design driver as WTB sizes increase rapidly. Structural optimization employed at an early design stage, therefore, sets high demands on computationally efficient interface fatigue models capable of predicting the critical locations prone for interface failure. The numerical stress-based interface fatigue model presented in this work uses the Drucker-Prager criterion to compute three different damage indices corresponding to the two interface shear tractions and the outward normal traction. The two-parameter Drucker-Prager model was chosen because of its ability to consider shear strength enhancement under compression and shear strength reduction under tension. The governing interface damage index is taken as the maximum of the triple. The damage indices are computed through the well-known linear Palmgren-Miner rule after separate rain flow-counting of the equivalent shear stress history and the equivalent pure normal stress history. The equivalent stress signals are obtained by self-similar scaling of the Drucker-Prager surface whose shape is defined by the uniaxial tensile strength and the shear strength such that it intersects with the stress point at every time step. This approach implicitly assumes that the damage caused by the prevailing multiaxial stress state is the same as the damage caused by an amplified equivalent uniaxial stress state in the three interface directions. The model was implemented as Python plug-in for the commercially available finite element code Abaqus for its use with solid elements. The model was used to predict the interface damage of an adhesively bonded, tapered glass-epoxy composite cantilever I-beam tested by LM Wind Power under constant amplitude compression-compression tip load in the high cycle fatigue regime. Results show that the model was able to predict the location of debonding in the adhesive interface between the webfoot and the cap. Moreover, with a set of two different constant life diagrams namely in shear and tension, it was possible to predict both the fatigue lifetime and the failure mode of the sub-component with reasonable accuracy. It can be concluded that the fidelity, robustness and computational efficiency of the proposed model make it especially suitable for rapid fatigue damage screening of large 3D finite element models subject to complex dynamic load histories.

Keywords: adhesive, fatigue, interface, multiaxial stress

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Authors: Ivana R. Moser, Joao C. Souza

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Building fires are random phenomena that can be extremely violent, and safe evacuation of people is the most guaranteed tactic in saving lives. The correct evacuation of buildings, and other spaces occupied by people, means leaving the place in a short time and by the appropriate way. It depends on the perception of spaces by the individual, the architectural layout and the presence of appropriate routing systems. As historical buildings were constructed in other times, when, as in general, the current security requirements were not available yet, it is necessary to adapt these spaces to make them safe. Computer models of evacuation simulation are widely used tools for assessing the safety of people in a building or agglomeration sites and these are associated with the analysis of human behaviour, makes the results of emergency evacuation more correct and conclusive. The objective of this research is the performance evaluation of historical interest buildings, regarding the safe evacuation of people, through computer simulation, using PTV Viswalk software. The buildings objects of study are the Colégio Catarinense, centennial building, located in the city of Florianópolis, Santa Catarina / Brazil. The software used uses the variables of human behaviour, such as: avoid collision with other pedestrians and avoid obstacles. Scenarios were run on the three-dimensional models and the contribution to safety in risk situations was verified as an alternative measure, especially in the impossibility of applying those measures foreseen by the current fire safety codes in Brazil. The simulations verified the evacuation time in situations of normality and emergency situations, as well as indicate the bottlenecks and critical points of the studied buildings, to seek solutions to prevent and correct these undesirable events. It is understood that adopting an advanced computational performance-based approach promotes greater knowledge of the building and how people behave in these specific environments, in emergency situations.

Keywords: computer simulation, escape routes, fire safety, historic buildings, human behavior

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Sahithi Yarlagadda

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The design of antenna is constrained by mathematical and geometrical parameters. Though there are diverse antenna structures with wide range of feeds yet, there are many geometries to be tried, which cannot be customized into predefined computational methods. The antenna design and optimization qualify to apply evolutionary algorithmic approach since the antenna parameters weights dependent on geometric characteristics directly. The evolutionary algorithm can be explained simply for a given quality function to be maximized. We can randomly create a set of candidate solutions, elements of the function's domain, and apply the quality function as an abstract fitness measure. Based on this fitness, some of the better candidates are chosen to seed the next generation by applying recombination and permutation to them. In conventional approach, the quality function is unaltered for any iteration. But the antenna parameters and geometries are wide to fit into single function. So, the weight coefficients are obtained for all possible antenna electrical parameters and geometries; the variation is learnt by mining the data obtained for an optimized algorithm. The weight and covariant coefficients of corresponding parameters are logged for learning and future use as datasets. This paper drafts an approach to obtain the requirements to study and methodize the evolutionary approach to automated antenna design for our past work on Vivaldi antenna as test candidate. The antenna parameters like gain, directivity, etc. are directly caged by geometries, materials, and dimensions. The design equations are to be noted here and valuated for all possible conditions to get maxima and minima for given frequency band. The boundary conditions are thus obtained prior to implementation, easing the optimization. The implementation mainly aimed to study the practical computational, processing, and design complexities that incur while simulations. HFSS is chosen for simulations and results. MATLAB is used to generate the computations, combinations, and data logging. MATLAB is also used to apply machine learning algorithms and plotting the data to design the algorithm. The number of combinations is to be tested manually, so HFSS API is used to call HFSS functions from MATLAB itself. MATLAB parallel processing tool box is used to run multiple simulations in parallel. The aim is to develop an add-in to antenna design software like HFSS, CSTor, a standalone application to optimize pre-identified common parameters of wide range of antennas available. In this paper, we have used MATLAB to calculate Vivaldi antenna parameters like slot line characteristic impedance, impedance of stripline, slot line width, flare aperture size, dielectric and K means, and Hamming window are applied to obtain the best test parameters. HFSS API is used to calculate the radiation, bandwidth, directivity, and efficiency, and data is logged for applying the Evolutionary genetic algorithm in MATLAB. The paper demonstrates the computational weights and Machine Learning approach for automated antenna optimizing for Vivaldi antenna.

Keywords: machine learning, Vivaldi, evolutionary algorithm, genetic algorithm

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Authors: Farhad Imanshoar

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The regime or equilibrium geometry of alluvial rivers remains a topic of fundamental scientific and engineering interest. There are several approaches to analyze the problem, namely: empirical formulas, semi-theoretical methods and rational (extreme) procedures. However, none of them is widely accepted at present, due to lack of knowledge of some physical processes associated with channel formation and the simplification hypotheses imposed in order to reduce the high quantity of involved variables. The study presented in this paper shows a new approach to estimate stable width and depth of sand-bed rivers by using developed stream power equation (DSPE). At first, a new procedure based on theoretical analysis and by considering DSPE and ultimate sediment concentration were developed. Then, experimental data for regime condition in sand-bed rivers (flow depth, flow width, sediment feed rate for several cases) were gathered. Finally, the results of this research (regime equations) are compared with the field data and other regime equations. A good agreement was observed between the field data and the values resulted from developed regime equation.

Keywords: regime equations, developed stream power equation, sand-bed rivers, semi-theoretical methods

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Authors: Yu-Wen Huang, Yi-Cheng Chiang

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With urban development, lots of buildings are built around the city. The buildings always affect the urban wind environment. The accelerative situation of wind caused of buildings often makes pedestrians uncomfortable, even causes the accidents and dangers. Factors influencing pedestrian level wind including atmospheric boundary layer, wind direction, wind velocity, planting, building volume, geometric shape of the buildings and adjacent interference effects, etc. Planting has many functions including scraping and slowing urban heat island effect, creating a good visual landscape, increasing urban green area and improve pedestrian level wind. On the other hand, urban square is an important space element supporting the entrance to buildings, city landmarks, and activity collections, etc. The appropriateness of urban square environment usually dominates its success. This research focuses on the effect of tree-planting on the wind environment of urban square. This research studied the square belt of Taichung City Hall. Taichung City Hall is a cuboid building with a large mass opening. The square belt connects the front square, the central opening and the back square. There is often wind draft on the square belt. This phenomenon decreases the activities on the squares. This research applies tree-planting to improve the wind environment and evaluate the effects of two types of planting configuration. The Computational Fluid Dynamics (CFD) simulation analysis and extensive field measurements are applied to explore the improve efficiency of planting configuration on wind environment. This research compares efficiencies of different kinds of planting configuration, including the clustering array configuration and the dispersion, and evaluates the efficiencies by the SET*.

Keywords: micro-climate, wind environment, planting configuration, comfortableness, computational fluid dynamics (CFD)

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Authors: Emily Kambalame

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Water distribution networks necessitate many investments for construction, prompting researchers to seek cost reduction and efficient design solutions. Optimization techniques are employed in this regard to address these challenges. In this context, the penalty-free multi-objective evolutionary algorithm (PFMOEA) coupled with pressure-dependent analysis (PDA) was utilized to develop a multi-objective evolutionary search for the optimization of water distribution systems (WDSs). The aim of this research was to find out if the computational efficiency of the PFMOEA for WDS optimization could be enhanced. This was done by applying real coding representation and retaining different percentages of feasible and infeasible solutions close to the Pareto front in the elitism step of the optimization. Two benchmark network problems, namely the Two-looped and Hanoi networks, were utilized in the study. A comparative analysis was then conducted to assess the performance of the real-coded PFMOEA in relation to other approaches described in the literature. The algorithm demonstrated competitive performance for the two benchmark networks by implementing real coding. The real-coded PFMOEA achieved the novel best-known solutions ($419,000 and $6.081 million) and a zero-pressure deficit for the two networks, requiring fewer function evaluations than the binary-coded PFMOEA. In previous PFMOEA studies, elitism applied a default retention of 30% of the least cost-feasible solutions while excluding all infeasible solutions. It was found in this study that by replacing 10% and 15% of the feasible solutions with infeasible ones that are close to the Pareto front with minimal pressure deficit violations, the computational efficiency of the PFMOEA was significantly enhanced. The configuration of 15% feasible and 15% infeasible solutions outperformed other retention allocations by identifying the optimal solution with the fewest function evaluation

Keywords: design optimization, multi-objective evolutionary, penalty-free, water distribution systems

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Authors: Stephanie Boue, Nicolas Sierro, Julia Hoeng, Manuel C. Peitsch

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Systems biology relies on large numbers of data points and sophisticated methods to extract biologically meaningful signal and mechanistic understanding. For example, analyses of transcriptomics and proteomics data enable to gain insights into the molecular differences in tissues exposed to diverse stimuli or test items. Whereas the interpretation of endpoints specifically measuring a mechanism is relatively straightforward, the interpretation of big data is more complex and would benefit from comparing results obtained with diverse analysis methods. The sbv IMPROVER project was created to implement solutions to verify systems biology data, methods, and conclusions. Computational challenges leveraging the wisdom of the crowd allow benchmarking methods for specific tasks, such as signature extraction and/or samples classification. Four challenges have already been successfully conducted and confirmed that the aggregation of predictions often leads to better results than individual predictions and that methods perform best in specific contexts. Whenever the scientific question of interest does not have a gold standard, but may greatly benefit from the scientific community to come together and discuss their approaches and results, datathons are set up. The inaugural sbv IMPROVER datathon was held in Singapore on 23-24 September 2016. It allowed bioinformaticians and data scientists to consolidate their ideas and work on the most promising methods as teams, after having initially reflected on the problem on their own. The outcome is a set of visualization and analysis methods that will be shared with the scientific community via the Garuda platform, an open connectivity platform that provides a framework to navigate through different applications, databases and services in biology and medicine. We will present the results we obtained when analyzing data with our network-based method, and introduce a datathon that will take place in Japan to encourage the analysis of the same datasets with other methods to allow for the consolidation of conclusions.

Keywords: big data interpretation, datathon, systems toxicology, verification

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Authors: Rohit Agarwal, Mrityunjay K. Singh, Soma Ghosh, Ramesh Shankar, Biswajit Ghosh, Vinay V. Mahashabde

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Thermo-mechanical treatment (TMT) of rebars is a critical process to impart sufficient strength and ductility to rebar. TMT rebars are produced by the Tempcore process, involves an 'in-line' heat treatment in which hot rolled bar (temperature is around 1080°C) is passed through water boxes where it is quenched under high pressure water jets (temperature is around 25°C). The quenching rate dictates composite structure consisting (four non-homogenously distributed phases of rebar microstructure) pearlite-ferrite, bainite, and tempered martensite (from core to rim). The ferrite and pearlite phases present at core induce ductility to rebar while martensitic rim induces appropriate strength. The TMT process is difficult to model as it brings multitude of complex physics such as heat transfer, highly turbulent fluid flow, multicomponent and multiphase flow present in the control volume. Additionally the presence of film boiling regime (above Leidenfrost point) due to steam formation adds complexity to domain. A coupled heat transfer and fluid flow model based on computational fluid dynamics (CFD) has been developed at product technology division of Tata Steel, India which efficiently predicts temperature profile and percentage martensite rim thickness of rebar during quenching process. The model has been validated with 16 mm rolling of New Bar mill (NBM) plant of Tata Steel Limited, India. Furthermore, based on the scenario analyses, optimal configuration of nozzles was found which helped in subsequent increase in rolling speed.

Keywords: boiling, critical heat flux, nozzles, thermo-mechanical treatment

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Authors: Wojcieh Drożdż, Artur R. Stefankiewicz

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Ambidentate ligands can be described as organic structures possessing two different types of coordination units within a single molecule. These features enable the coordination of two different metal ions, which can directly affect the properties of obtained complexes as well as further application. In the current research, we focused on a β-diketone ligand containing terminally located pyridine units in order to assemble cage-like architectures. This will be possible due to the peculiar geometry of the proposed ligands, called "banana-shape", widely used in the synthesis of sophisticated metallosupramolecular architectures. Each of the coordination units plays an important role in cage assembly. Pyridine units enable the coordination of square-planar metal ions (Pd²⁺, Pt²⁺), forming a positively charged cage. On the other hand, the β-diketone group provides the possibility of post-modification, including the introduction of additional functional groups with specific properties (sensing, catalytic, etc.). Such obtained cages are of great interest due to their application potential, including storage or transport of guest molecules, selective detection/separation of analytes as well as efficient catalytic processes.

Keywords: metalloligands, coordination cages, nanoreactors, β-diketonate complexes

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Authors: Salem El Ashoor, Fathia M. El-Meheishi, Ibtisam M. Diab

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Zirconium diammin and triammin complexes can be possess biological activities, these complexes were synthesized via the reaction equimolar quantity of (1:10-phenanthroline){NC3H3(C6H2)NC3H3} (L1) or 4-4-amino phenazone {ONC6H5(NH)CH(NH2} (L2) or diphenyl carbizon {HNNCO(NH)2(C6H5)} (L3) with Zirconium Salt {ZrOCl2} in ratio (1:1) to form complexes [{NC3H3(C6H2)NC3H3}ZrOCl2}] [ZrOCl2L1], [{(O2NC6H4(NH)(NH2)}ZrOCl2] [ZrOCl2L2] and [{HNNCO(NH)2(C6H5)ZrOCl2}] [ZrOCl2L3] respectively. The characterization of these complexes were follow by using Fourier Transform Infrared (FT-IR) and UV-Visible spectroscopy. Also a variable temperature study of these complexes has been followed by using UV-Visible spectroscopy to follow electronic transform behaviors under temperature control also DFT study calculation was follow these complexes via the information from FT-IR and UV-Visible spectroscopy. A coordination number of these complexes of types five and six of the geometry can be suggested. These complexes were found to shown deferent inhibition to the growth of bacterial strains of Bacillus spp & Klebsiella spp & E.coli & proteus spp & pseudomona spp) while all complexes were in deferent's concentration (0.001, 0.2 and 1M) and the result as evidenced from the presence. For better understanding these complexes were examined by using Density functional theory (DFT) calculation.

Keywords: (1:10-phenanthroline) (L1), 4-4-amino phenazone (L2), diphenyl carbizon (L3), DFT study, antibacterial

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Authors: Sharfi Dirar, Shihab Elhaj, Ahmed El Fatih

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Computational fluid dynamics were used to simulate and study the heated water boiler tube for both normal and rifled tube with a refinement of the mesh to check the convergence. The operation condition was taken from GARRI power station and used in a boundary condition accordingly. The result indicates the rifled tube has higher heat transfer efficiency than the normal tube.

Keywords: boiler tube, convergence check, normal tube, rifled tube

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Authors: N. Manoj

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The aeroelastic behavior of engine nacelle strake when subjected to unsteady aerodynamic flows is investigated in this paper. Geometric nonlinear characteristics and modal parameters of nacelle strake are studied when it is under dynamic loading condition. Here, an N-S based Finite Volume solver is coupled with Finite Element (FE) based nonlinear structural solver to investigate the nonlinear characteristics of nacelle strake over a range of dynamic pressures at various phases of flight like takeoff, climb, and cruise conditions. The combination of high fidelity models for both aerodynamics and structural dynamics is used to predict the nonlinearities of strake (chine). The methodology adopted for present aeroelastic analysis is partitioned-based time domain coupled CFD and CSD solvers and it is validated by the consideration of experimental and numerical comparison of aeroelastic data for a cropped delta wing model which has a proven record. The present strake geometry is derived from theoretical formulation. The amplitude and frequency obtained from the coupled solver at various dynamic pressures is discussed, which gives a better understanding of its impact on aerodynamic design-sizing of strake.

Keywords: aeroelasticity, finite volume, geometric nonlinearity, limit cycle oscillations, strake

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Authors: Aniketh Ravukutam, Rajath Rao M., Pradyumna S. A.

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In the past few decades there has been great advancement in use of aerodynamics in cars. Now its use has been evident from commercial cars to race cars for achieving higher speeds, stability and efficiency. This paper focusses on studying the effects of aerodynamics in Formula Student car. These cars weigh around 200kgs with an average speed of 60kmph. With increasing competition every year, developing a competitive car is a herculean task. The race track comprises mostly of tight corners and little or no straights thus testing the car’s cornering capabilities. Higher cornering speeds can be achieved by increasing traction at the tires. Studying the aerodynamics helps in achieving higher traction without much addition in overall weight of car. The main focus is to develop an aerodynamic package involving front wing, under tray and body to obtain an optimum value of down force. The initial process involves the detail study of geometrical constraints mentioned in the rule book and calculating the limiting value of drag as per the engine specifications. The successive steps involve conduction of various iterations in ANSYS for selection of airfoils, deciding the number of elements, designing the nose for low drag, channelizing the flow under the body and obtain an optimum value of down force within the limits defined in the initial process. The final step involves design of model using these results in Virtual environment called OptimumLap® for detailed study of performance with and without the presence of aerodynamics. The CFD analysis results showed an overall down force of 377.44N with a drag of 164.08N. The corresponding parameters of the last model were applied in OptimumLap® and an improvement of 3.5 seconds in lap times was observed.

Keywords: aerodynamics, formula student, traction, front wing, undertray, body, rule book, drag, down force, virtual environment, computational fluid dynamics (CFD)

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Authors: Muhammad Haitham Albahnassi, Adnan Malki, Shokri Almekdad

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In this paper, a method for reconfiguring bandwidth in a circular dual-mode resonator is presented. The method concerns the optimized geometry of a structure that may be used to host the tuning elements, which are typically RF (Radio Frequency) switches. The tuning elements themselves, and their performance during tuning, are not the focus of this paper. The designed resonator is able to reconfigure its fractional bandwidth by adjusting the inter-coupling level between the degenerate modes, while at the same time improving its response by adjusting the external-coupling level and keeping the center frequency fixed. The inter-coupling level has been adjusted by changing the dimensions of the perturbation element, while the external-coupling level has been adjusted by changing one of the feeder dimensions. The design was arrived at via optimization. Agreeing simulation and measurement results of the designed and implemented filters showed good improvements in return loss values and the stability of the center frequency.

Keywords: dual-mode resonators, perturbation theory, reconfigurable filters, software defined radio, cognitine radio

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Mohammed Bakhit Kashoob, Mohammed Salim Al-Maashani, Ahmed Abdullah Al-Marhoon

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Fatalities of Road Traffic Crashes (RTCs) on rural roads are usually higher than that on urban roads. The likelihood of traffic accidents may increase with the presence of factors that are associated with the rural type of community such as long-distance, road type, road geometry (e.g., curves and steepens), poor lighting, terrain, obstacles (e.g., animals crossing, boulders or tree branches), heavy truck traffic, weather conditions, and road flaws. Most of these factors are present on the rural roads of Oman. As many cities in Oman are surrounded by mountains and connected by rural roads, this is of great concern. In this paper, the causes of traffic crashes on rural roads in Oman are analyzed. The fatality rate of traffic deaths on rural roads is compared with the fatality rate on urban roads for different regions in Oman. Statistical data and police reports show that the leading cause of RTCs and deaths on rural roads is vehicle speeding, especially on long-distance roads. It is shown that crashes on rural roads result in higher fatalities than crashes on urban roads. In comparison to speed, the numbers of RTCs and deaths that resulted from other causes are small.

Keywords: causes of traffic crashes, road safety, road traffic crash, rural roads

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Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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Authors: Radoslaw Pytlak, Damian Suski

Abstract:

The aim of the paper is to provide a computational tool for planning a haemodialysis process. It is shown that optimization methods can be used to obtain the most effective treatment focused on removing both urea and phosphorus during the process. In order to achieve that, the IV–compartment model of phosphorus kinetics is applied. This kinetics model takes into account a rebound phenomenon that can occur during haemodialysis and results in a hybrid model of the process. Furthermore, vector fields associated with the model equations are such that it is very likely that using the most intuitive objective functions in the planning problem could lead to solutions which include sliding motions. Therefore, building computational tools for solving the problem of planning a haemodialysis process has required constructing numerical algorithms for solving optimal control problems with hybrid systems. The paper concentrates on minimum time control of hybrid systems since this control objective is the most suitable for the haemodialysis process considered in the paper. The presented approach to optimal control problems with hybrid systems is different from the others in several aspects. First of all, it is assumed that a hybrid system can exhibit sliding modes. Secondly, the system’s motion on the switching surface is described by index 2 differential–algebraic equations, and that guarantees accurate tracking of the sliding motion surface. Thirdly, the gradients of the problem’s functionals are evaluated with the help of adjoint equations. The adjoint equations presented in the paper take into account sliding motion and exhibit jump conditions at transition times. The optimality conditions in the form of the weak maximum principle for optimal control problems with hybrid systems exhibiting sliding modes and with piecewise constant controls are stated. The presented sensitivity analysis can be used to construct globally convergent algorithms for solving considered problems. The paper presents numerical results of solving the haemodialysis planning problem.

Keywords: haemodialysis planning process, hybrid systems, optimal control, sliding motion

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Authors: Ali S. Gargoum

Abstract:

Graphical modeling plays an important role in providing efficient probability calculations in high dimensional problems (computational efficiency). In this paper, we address one of such problems where we discuss fragmenting puff models and some distributional assumptions concerning models for the instantaneous, emission readings and for the fragmenting process. A graphical representation in terms of a junction tree of the conditional probability breakdown of puffs and puff fragments is proposed.

Keywords: graphical models, influence diagrams, junction trees, Bayesian nets

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Authors: Seyed Abbas Tabatabaei, Marjan Naderan Tahan, Arman Kadkhodai

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An efficient optimization approach, called feasible gate (FG), is developed to enhance the computation efficiency and solution quality of the previously developed highway alignment optimization (HAO) model. This approach seeks to realistically represent various user preferences and environmentally sensitive areas and consider them along with geometric design constraints in the optimization process. This is done by avoiding the generation of infeasible solutions that violate various constraints and thus focusing the search on the feasible solutions. The proposed method is simple, but improves significantly the model’s computation time and solution quality. On the other, highway alignment optimization through Feasible Gates, eventuates only economic model by considering minimum design constrains includes minimum reduce of circular curves, minimum length of vertical curves and road maximum gradient. This modelling can reduce passenger comfort and road safety. In most of highway optimization models, by adding penalty function for each constraint, final result handles to satisfy minimum constraint. In this paper, we want to propose a safety-function solution by introducing gift function.

Keywords: safety, highway geometry, optimization, alignment

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Authors: Shankaran Sitarama

Abstract:

New Product Development (NPD) is invariably a team effort and involves effective teamwork. NPD team has members from different disciplines coming together and working through the different phases all the way from conceptual design phase till the production and product roll out. Creativity and Innovation are some of the key factors of successful NPD. Team members going through the different phases of NPD interact and work closely yet challenge each other during the design phases to brainstorm on ideas and later converge to work together. These two traits require the teams to have a divergent and a convergent thinking simultaneously. There needs to be a good balance. The team dynamics invariably result in conflicts among team members. While some amount of conflict (ideational conflict) is desirable in NPD teams to be creative as a group, relational conflicts (or discords among members) could be detrimental to teamwork. Team communication truly reflect these tensions and team dynamics. In this research, team communication (emails) between the members of the NPD teams is considered for analysis. The email communication is processed through a semantic analysis algorithm (LSA) to analyze the content of communication and a semantic similarity analysis to arrive at a social network graph that depicts the communication amongst team members based on the content of communication. The amount of communication (content and not frequency of communication) defines the interaction strength between the members. Social network adjacency matrix is thus obtained for the team. Standard social network analysis techniques based on the Adjacency Matrix (AM) and Dichotomized Adjacency Matrix (DAM) based on network density yield network graphs and network metrics like centrality. The social network graphs are then rendered for visual representation using a Metric Multi-Dimensional Scaling (MMDS) algorithm for node placements and arcs connecting the nodes (representing team members) are drawn. The distance of the nodes in the placement represents the tie-strength between the members. Stronger tie-strengths render nodes closer. Overall visual representation of the social network graph provides a clear picture of the team’s interactions. This research reveals four distinct patterns of team interaction that are clearly identifiable in the visual representation of the social network graph and have a clearly defined computational scheme. The four computational patterns of team interaction defined are Central Member Pattern (CMP), Subgroup and Aloof member Pattern (SAP), Isolate Member Pattern (IMP), and Pendant Member Pattern (PMP). Each of these patterns has a team dynamics implication in terms of the conflict level in the team. For instance, Isolate member pattern, clearly points to a near break-down in communication with the member and hence a possible high conflict level, whereas the subgroup or aloof member pattern points to a non-uniform information flow in the team and some moderate level of conflict. These pattern classifications of teams are then compared and correlated to the real level of conflict in the teams as indicated by the team members through an elaborate self-evaluation, team reflection, feedback form and results show a good correlation.

Keywords: team dynamics, team communication, team interactions, social network analysis, sna, new product development, latent semantic analysis, LSA, NPD teams

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Authors: Latha Subbiah, Dhanalakshmi Samiappan

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In this paper, we propose denoising Common Carotid Artery (CCA) B mode ultrasound images by a decomposition approach to curvelet thresholding and automatic segmentation of the intima media thickness and adventitia boundary. By decomposition, the local geometry of the image, its direction of gradients are well preserved. The components are combined into a single vector valued function, thus removes noise patches. Double threshold is applied to inherently remove speckle noise in the image. The denoised image is segmented by active contour without specifying seed points. Combined with level set theory, they provide sub regions with continuous boundaries. The deformable contours match to the shapes and motion of objects in the images. A curve or a surface under constraints is developed from the image with the goal that it is pulled into the necessary features of the image. Region based and boundary based information are integrated to achieve the contour. The method treats the multiplicative speckle noise in objective and subjective quality measurements and thus leads to better-segmented results. The proposed denoising method gives better performance metrics compared with other state of art denoising algorithms.

Keywords: curvelet, decomposition, levelset, ultrasound

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Authors: Khairil I. Othman, Mahfuzah Mahayaddin, Zarina Bibi Ibrahim

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We develop and demonstrate a computationally efficient numerical technique to solve first order stiff differential equations. This technique is based on block method whereby three approximate points are calculated. The Cholistani of varied step sizes are presented in divided difference form. Stability regions of the formulae are briefly discussed in this paper. Numerical results show that this block method perform very well compared to existing methods.

Keywords: block method, divided difference, stiff, computational

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Authors: Sung-Jun Yoo, Kazuhide Ito

Abstract:

In this study, a comprehensive computer simulated person (CSP) that integrates computational human model (virtual manikin) and respiratory tract model (virtual airway), was applied for estimation of indoor environmental quality. Moreover, an inclusive prediction method was established by integrating computational fluid dynamics (CFD) analysis with advanced CSP which is combined with physiologically-based pharmacokinetic (PBPK) model, unsteady thermoregulation model for analysis targeting micro-climate around human body and respiratory area with high accuracy. This comprehensive method can estimate not only the contaminant inhalation but also constant interaction in the contaminant transfer between indoor spaces, i.e., a target area for indoor air quality (IAQ) assessment, and respiratory zone for health risk assessment. This study focused on the usage of the CSP as an air/thermal quality sensor in indoors, which means the application of comprehensive model for assessment of IAQ and thermal environmental quality. Demonstrative analysis was performed in order to examine the applicability of the comprehensive model to the heating, ventilation, air conditioning (HVAC) control scheme. CSP was located at the center of the simple model room which has dimension of 3m×3m×3m. Formaldehyde which is generated from floor material was assumed as a target contaminant, and flow field, sensible/latent heat and contaminant transfer analysis in indoor space were conducted by using CFD simulation coupled with CSP. In this analysis, thermal comfort was evaluated by thermoregulatory analysis, and respiratory exposure risks represented by adsorption flux/concentration at airway wall surface were estimated by PBPK-CFD hybrid analysis. These Analysis results concerning IAQ and thermal comfort will be fed back to the HVAC control and could be used to find a suitable ventilation rate and energy requirement for air conditioning system.

Keywords: CFD simulation, computer simulated person, HVAC control, indoor environmental quality

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Authors: Leila Baghaarabani, Parvin Razzaghi, Mennatolla Magdy Mostafa, Ahmad Albaqsami, Al Warith Al Rushaidi, Masoud Al Rawahi

Abstract:

Predicting the interaction between drugs and their molecular targets is pivotal for advancing drug development processes. Due to the time and cost limitations, computational approaches have emerged as an effective approach to drug-target interaction (DTI) prediction. Most of the introduced computational based approaches utilize the drug molecule and protein sequence as input. This study does not only utilize these inputs, it also introduces a protein representation developed using a masked protein language model. In this representation, for every individual amino acid residue within the protein sequence, there exists a corresponding probability distribution that indicates the likelihood of each amino acid being present at that particular position. Then, the similarity between each pair of amino-acids is computed to create similarity matrix. To encode the knowledge of the similarity matrix, Bi-Level Routing Attention (BiFormer) is utilized, which combines aspects of transformer-based models with protein sequence analysis and represents a significant advancement in the field of drug-protein interaction prediction. BiFormer has the ability to pinpoint the most effective regions of the protein sequence that are responsible for facilitating interactions between the protein and drugs, thereby enhancing the understanding of these critical interactions. Thus, it appears promising in its ability to capture the local structural relationship of the proteins by enhancing the understanding of how it contributes to drug protein interactions, thereby facilitating more accurate predictions. To evaluate the proposed method, it was tested on two widely recognized datasets: Davis and KIBA. A comprehensive series of experiments was conducted to illustrate its effectiveness in comparison to cuttingedge techniques.

Keywords: BiFormer, transformer, protein language processing, self-attention mechanism, binding affinity, drug target interaction, similarity matrix, protein masked representation, protein language model

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Authors: Deboraj Muchahary, Amlan Deep Borah Abir J. Mondal, Alak Majumder

Abstract:

A discrete cosine transform (DCT) is described and a technique to compute it using fast Fourier transform (FFT) is developed. In this work, DCT of a finite length sequence is obtained by incorporating CORDIC methodology in radix-2 FFT algorithm. The proposed methodology is simple to comprehend and maintains a regular structure, thereby reducing computational complexity. DCTs are used extensively in the area of digital processing for the purpose of pattern recognition. So the efficient computation of DCT maintaining a transparent design flow is highly solicited.

Keywords: DCT, DFT, CORDIC, FFT

Procedia PDF Downloads 478